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author:

Wu, Zhongwei (Wu, Zhongwei.) [1] | Xing, Wandong (Xing, Wandong.) [2] (Scholars:邢万东) | Zhu, Yuanmin (Zhu, Yuanmin.) [3] | Yu, Rong (Yu, Rong.) [4]

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EI Scopus SCIE

Abstract:

Epitaxial thin films composed of perovskite and brownmillerite oxides have received increasing attention because of the novel phenomena found in these systems. Herein, the atomic and electronic structures of the La0.75Sr0.25MnO3/SrCoO2.5 interface have been studied using first-principles calculations. From the perspective of polarity compensation, three types of possible interface models are constructed, which have different interface terminations or orientation relationship. In the model where the [100] direction of SrCoO2.5 is parallel to the interface, the interface is polar. The way to compensate polarity is atomic reconstruction. For the model with the [100] direction of SrCoO2.5 perpendicular to the interface, there are two possible interface terminations. One is nonpolar. The other is polar, but its polarity can be compensated by electronic redistribution, i.e., the valence change of Mn from +3 to +4 at the interface, as consistently revealed by the change of the bond valence sums and magnetic moments of Mn ions. For this model with electronic redistribution, accompanied by the valence change, the MnO6 octahedra near the interface have the largest distortion compared with the other two models. The density of states around Fermi level and the magnetic coupling across the interface are also discussed.

Keyword:

brownmillerite first-principles calculations interfaces perovskite

Community:

  • [ 1 ] [Wu, Zhongwei]Tsinghua Univ, Sch Mat Sci & Engn, MOE Key Lab Adv Mat, State Key Lab New Ceram & Fine Proc, Beijing 100084, Peoples R China
  • [ 2 ] [Yu, Rong]Tsinghua Univ, Sch Mat Sci & Engn, MOE Key Lab Adv Mat, State Key Lab New Ceram & Fine Proc, Beijing 100084, Peoples R China
  • [ 3 ] [Xing, Wandong]Fuzhou Univ, Coll Chem, State Key Lab Photocatalysis Energy & Environm, Fuzhou 350002, Peoples R China
  • [ 4 ] [Zhu, Yuanmin]Dongguan Univ Technol, Sch Mat Sci & Engn, Dongguan 523808, Peoples R China

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Source :

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

ISSN: 0370-1972

Year: 2022

1 . 6

JCR@2022

1 . 5 0 0

JCR@2023

ESI Discipline: PHYSICS;

ESI HC Threshold:55

JCR Journal Grade:4

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

SCOPUS Cited Count: 3

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 2

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